OpenMD 3.0
Molecular Dynamics in the Open
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Constants.hpp
1/*
2 * Copyright (c) 2004-present, The University of Notre Dame. All rights
3 * reserved.
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9 * this list of conditions and the following disclaimer.
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12 * this list of conditions and the following disclaimer in the documentation
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17 * this software without specific prior written permission.
18 *
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28 * ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE
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30 *
31 * SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your
32 * research, please cite the appropriate papers when you publish your
33 * work. Good starting points are:
34 *
35 * [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
36 * [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
37 * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
38 * [4] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
39 * [5] Kuang & Gezelter, Mol. Phys., 110, 691-701 (2012).
40 * [6] Lamichhane, Gezelter & Newman, J. Chem. Phys. 141, 134109 (2014).
41 * [7] Lamichhane, Newman & Gezelter, J. Chem. Phys. 141, 134110 (2014).
42 * [8] Bhattarai, Newman & Gezelter, Phys. Rev. B 99, 094106 (2019).
43 */
44
45#ifndef UTILS_CONSTANTS_HPP
46#define UTILS_CONSTANTS_HPP
47
48#include <config.h>
49
50#ifdef _MSC_VER
51#include <math.h>
52#else
53#include <cmath>
54#endif
55
56namespace OpenMD::Constants {
57
58 static constexpr RealType PI = M_PI;
59 static constexpr RealType TWO_PI = 2.0 * PI;
60
61 inline constexpr RealType kb =
62 1.9872156E-3; //!< boltzman's constant in kcal/(mol K)
63 inline constexpr RealType kB =
64 8.31451e-7; //!< boltzmann constant amu*Ang^2*fs^-2/K
65 inline constexpr RealType energyConvert =
66 4.184E-4; //!< convert kcal/mol -> (amu A^2)/fs^2
67 inline constexpr RealType rotationalEnergyConvert = energyConvert * TWO_PI;
68
69 inline constexpr RealType pressureConvert =
70 1.63882576e8; //!< converts amu*fs^-2*Ang^-1 -> atm
71 inline constexpr RealType elasticConvert =
72 1.66053386e4; //!< converts amu*fs^-2*Ang^-1 -> GPa
73 inline constexpr RealType energyElasticConvert =
74 6.947695345; //!< converts kcal*mol^-1*Ang^-3 -> GPa
75
76 //! \name chargeFieldConvert Converts electron-volts to kcal/mol
77 inline constexpr RealType chargeFieldConvert = 23.0609;
78 //! \name dipoleFieldConvert Converts Debye*Volts/Angstroms to kcal/mol
79 inline constexpr RealType dipoleFieldConvert = 4.8018969509;
80
81 //!\name magneticFieldConvert Converts Tesla to Volts fs/Ang^2
82 inline constexpr RealType magneticFieldConvert = 1.0e-5;
83
84 /**
85 * surfaceTensionConvert
86 * multiplies standard input file units of
87 * surfaceTension (Newton / meter)
88 * returns values of
89 * kcal mol^-1 Angstrom^-2
90 */
91 inline constexpr RealType surfaceTensionConvert =
92 1.439326479; //!< converts N/m to kcal/mol*Ang^-2
93
94 /**
95 * viscoConvert
96 * used for products of:
97 * viscosity (Poise) * distance (Angstroms) * velocity (Angstrom / fs)
98 * returns values of:
99 * force in (kcal mol^-1 Angstrom^-1)
100 */
101 inline constexpr RealType viscoConvert = 1.439326479e4;
102
103 /**
104 * densityConvert
105 * used for converting amu / Angstroms^3 into g / cm^3
106 */
107 inline constexpr RealType densityConvert = 1.66053886;
108
109 /**
110 * thermalConductivityConvert
111 * multiplies standard input file units of
112 * themalConductivity (watts meter^-1 Kelvin^-1)
113 * returns values of:
114 * kcal mol^-1 Angstrom^-1 fs^-1 Kelvin^-1
115 */
116 inline constexpr RealType thermalConductivityConvert = 1.439326479e-5;
117
118 /**
119 * currentConvert
120 * multiplies standard input file units of
121 * electricalCurrent (Amperes)
122 * returns values of:
123 * electrons fs^-1
124 */
125 inline constexpr RealType currentConvert = 6241.573027317;
126
127 /**
128 * currentDensityConvert
129 * multiplies standard input file units of
130 * currentDensity (Amperes m^-2)
131 * returns values of:
132 * electrons fs^-1 Angstrom^-2
133 */
134 inline constexpr RealType currentDensityConvert = 6.241573027317e-17;
135
136 /**
137 * chargeDensityConvert
138 * multiplies standard input file units of
139 * chargeDensity (Coulombs m^-2)
140 * returns values of:
141 * electrons Angstrom^-2
142 */
143 inline constexpr RealType chargeDensityConvert = 6.241573027317e-2;
144
145 /**
146 * concentrationConvert
147 * multiplies standard number density units (Angstrom^-3)
148 * returns values of molarity (1 M = 1 mole / Liter)
149 */
150 inline constexpr RealType concentrationConvert = 1660.5390404272;
151
152 /**
153 * Atomic Units are used in the Slater overlap code, and we need
154 * to get distances back and forth to angstroms and energies back
155 * and forth to kcal / mol
156 */
157 inline constexpr RealType angstromToBohr = 1.88972612;
158 inline constexpr RealType bohrToAngstrom = 0.52917721092;
159 inline constexpr RealType hartreeToKcal = 627.509469;
160} // namespace OpenMD::Constants
161
162#endif